Journal of Physical Chemistry, 2002, V 106, N 15, 18 April.
LETTERS
Conformational Stability of 3-Fluoropropene: A Challenging Problem for Both
Theory and Experiment
Boris Galabov, Joseph P. Kenny, Henry F. Schaefer III, and James R. Durig
pp 3625 - 3628;
FEATURE ARTICLE
Product State Resolved Dynamics of Elementary Reactions
Mark Brouard, Patrick O'Keeffe, and Claire Vallance
pp 3629 - 3641;
ARTICLES
DYNAMICS AND RELAXATION
Energy-Dependent Quantum-State-Resolved Relaxation of Highly Vibrationally
Excited Pyridine (Evib = 36 990-40 200 cm-1) through Collisions with CO2
Jeunghee Park, Ziman Li, Andrew S. Lemoff, Craig Rossi, Michael S. Elioff, and
Amy S. Mullin
pp 3642 - 3650;
Femtosecond Fluorescence Anisotropy Studies of Excited-State Intramolecular
Double-Proton Transfer in [2,2'-bipyridyl]-3,3'-diol in Solution
P. Toele, H. Zhang, and M. Glasbeek
pp 3651 - 3658;
Computation of Time-Resolved EPR Spectra of Systems Exhibiting Electron Spin
Polarization Complicated by Magnetization Transfer
Martin Ja"ger and James R. Norris, Jr.
pp 3659 - 3664;
Solvent-Dependent Photoinduced Tautomerization of 2-(2'-Hydroxyphenyl)benzoxazole
Osama K. Abou-Zied, Ralph Jimenez, Elizabeth H. Z. Thompson, David P. Millar,
and Floyd E. Romesberg
pp 3665 - 3672;
Li + Li2 Dissociation Reaction Using the Self-Consistent Potential and Trajectory Surface Hopping Methods
J. M. C. Marques, A. I. Voronin, and A. J. C. Varandas
pp 3673 - 3680;
SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS
Synergistic Complexation of Eu3+ by a Polydentate Ligand and a Bidentate Antenna
to Obtain Ternary Complexes with High Luminescence Quantum Yields
Stephen I. Klink, Gerald A. Hebbink, Lennart Grave, Patrick G. B. Oude Alink,
Frank C. J. M. van Veggel, and Martinus H. V. Werts
pp 3681 - 3689;
Ab Initio Study on the (OCS)2·CO2 van der Waals Trimers
H. Valde's and J. A. Sordo
pp 3690 - 3701;
Geometric and Electronic Structures of Terbium-Silicon Mixed Clusters
(TbSin; 6 n 16)
M. Ohara, K. Miyajima, A. Pramann, A. Nakajima, and K. Kaya
pp 3702 - 3705;
Infrared Spectra of Rhodium Hydrides in Solid Argon, Neon, and Deuterium with
Supporting Density Functional Calculations
Xuefeng Wang and Lester Andrews
pp 3706 - 3713;
Infrared Matrix Isolation Studies and Ab Initio Calculations of
Formhydroxamic Acid
Magdalena Sadyka and Zofia Mielke
pp 3714 - 3721;
Photoisomerization of p-(Dimethylamino)-
-chlorostyrene: A Low Temperature Matrix Isolation FTIR Study
Nitin Chattopadhyay, Igor Reva, Leszek Lapinski, Rui Fausto, Luis G. Arnaut,
and Sebastia~o J. Formosinho
pp 3722 - 3726;
High-Resolution Excited-State Photoelectron Spectroscopy of the Lower Rydberg
States of Jet-Cooled C2H4 and C2D4
R. A. Rijkenberg and W. J. Buma
pp 3727 - 3737;
Infrared Spectra and Density Functional Theory Calculations of Group V
Transition Metal Sulfides
Binyong Liang and Lester Andrews
pp 3738 - 3743;
Infrared Spectra and DFT Calculations for the Gold Hydrides AuH, (H2)AuH, and
the AuH3 Transition State Stabilized in (H2)AuH3
Xuefeng Wang and Lester Andrews
pp 3744 - 3748;
Microwave Spectra of Four New Perfluoromethyl Polyyne Chains:
Trifluoropentadiyne, CF3-C C-C C-H, Trifluoroheptatriyne, CF3-C C-C C-C C-
H, Tetrafluoropentadiyne, CF3-C C-C C-F, and Trifluoromethylcyanoacetylene,
CF3-C C-C N
Lu Kang and Stewart E. Novick
pp 3749 - 3753;
Wave Function of C70 in the Triplet State
X. L. R. Dauw, J. Visser, and E. J. J. Groenen
pp 3754 - 3758;
Two-Dimensional Penning Ionization Electron Spectroscopy of HCl
with He*(23S) Atom
Kohei Imura, Naoki Kishimoto, and Koichi Ohno
pp 3759 - 3765;
KINETICS; ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY
Photodissociation of Peroxynitric Acid in the Near-IR
Coleen M. Roehl, Sergey A. Nizkorodov, Hui Zhang, Geoffrey A. Blake, and Paul O. Wennberg
pp 3766 - 3772;
A Radical Chain Mechanism Coupled to Autocatalysis. The Oxidation of N,N-
Dimethyl-p-phenylenediamine by Peroxodisulfate
Ulrich Nickel, Carlos Vivas Peris, and Ute Ramminger
pp 3773 - 3786;
New Halogenated Phenylbacteriochlorins and Their Efficiency in Singlet-Oxygen
Sensitization
Marta Pineiro, A. M. d'A. Rocha Gonsalves, Mariette M. Pereira,
Sebastia~o J. Formosinho, and Luis G. Arnaut
pp 3787 - 3795;
Direct ab Initio Dynamics Studies of the Reactions of H with SiH4-nCln (n = 1-3)
Qingzhu Zhang, Shaokun Wang, and Yueshu Gu
pp 3796 - 3803;
Energy Deposition in SN2 Reaction Products and Kinetic Energy Effects on
Reactivity
Jianhua Ren and John I. Brauman
pp 3804 - 3813;
Theoretical Study on the Mechanism of the CH + CH3OH Reaction
Xiu-bin Zhang, Jian-jun Liu, Ze-sheng Li, Jing-yao Liu, and Chia-chung Sun
pp 3814 - 3818;
MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY
Theoretical Study of Far-Infrared Spectra of Some Palladium and Platinum Halide
Complexes
Lin Zhang, Hua Wei, Yu Zhang, Zijian Guo, and Longgen Zhu
pp 3819 - 3822;
Twist Angles and Rotational Energy Barriers of Biphenyl and Substituted Biphenyls
Friedrich Grein
pp 3823 - 3827;
Theoretical Study of the Structure and Properties of Polyynes and Monocyano- and
Dicyanopolyynes: Predictions for Long Chain Compounds
Anthony Scemama, Patrick Chaquin, Marie-Claire Gazeau, and Yves Be'nilan
pp 3828 - 3837;
Excited and Ionized States of p-Benzoquinone and Its Anion Radical: SAC-CI
Theoretical Study
Yasushi Honda, Masahiko Hada, Masahiro Ehara, and Hiroshi Nakatsuji
pp 3838 - 3849;
Accurate Structures and Binding Energies for Stacked Uracil Dimers
Matthew L. Leininger, Ida M. B. Nielsen, Michael E. Colvin, and Curtis L. Janssen
pp 3850 - 3854;
Theoretical Studies of Metal Ion Selectivity.
2. DFT Calculations of Complexation Energies of Selected Transition Metal Ions
(Co2+, Ni2+, Cu2+, Zn2+, Cd2+, and Hg2+) in Metal-Binding Sites of
Metalloproteins
Lubomi'r Ruli'ek and Zdenk Havlas
pp 3855 - 3866;
High Level ab Initio Calculations of Intermolecular Interaction of Propane
Dimer: Orientation Dependence of Interaction Energy
Seiji Tsuzuki, Tadafumi Uchimaru, Masuhiro Mikami, and Kazutoshi Tanabe
pp 3867 - 3872;
Theoretical Study of Pyrrolidine: Revised Conformational Energies and
Vibrational Assignments
Luis Carballeira, Ignacio Pe'rez-Juste, and Christian Van Alsenoy
pp 3873 - 3884;
Condensed Fukui Functions Derived from Stockholder Charges: Assessment of Their
Performance as Local Reactivity Descriptors
Julianna Ola'h, C. Van Alsenoy, and A. B. Sannigrahi
pp 3885 - 3890;
Theoretical Study of Intramolecular Proton Transfer Reactions in Some Thiooxalic
Acid Derivatives
Eduardo Chamorro, Alejandro Toro-Labbe, and Patricio Fuentealba
pp 3891 - 3898;
Extracting Experimental Information from Large Matrices. 2. Model-Free
Resolution of Absorbance Matrices: M3
Ga'bor Peintler, Istva'n Nagypa'l, Irving R. Epstein, and Kenneth Kustin
pp 3899 - 3904;
Theoretical Investigation of Titanium Carbide, TiC: X3 +, a1 +, A3 , and b1 States
Apostolos Kalemos and Aristides Mavridis
pp 3905 - 3908;
The Charge Response Kernel with Modified Electrostatic Potential Charge Model
Akihiro Morita and Shigeki Kato
pp 3909 - 3916;
Reaction Modes of Carbonyl Oxide, Dioxirane, and Methylenebis(oxy) with
Ethylene: A New Reaction Mechanism
Ramon Crehuet, Josep M. Anglada, Dieter Cremer, and Josep M. Bofill
pp 3917 - 3929;
Multistate Effects in Calculations of the Electronic Coupling Element for
Electron Transfer Using the Generalized Mulliken-Hush Method
Michael Rust, Jason Lappe, and Robert J. Cave
pp 3930 - 3940;
Local MP2 Study of Naphthalene, Indole, and 2,3-Benzofuran Dimers
Serguei Fomine, Mikhail Tlenkopatchev, Sergio Martinez, and Lioudmila Fomina
pp 3941 - 3946;
Structures, Rotational Barriers, Thermochemical Properties, and Additivity
Groups for 2-Propanol, 2-Chloro-2-propanol and the Corresponding Alkoxy and
Hydroxyalkyl Radicals
Hongyan Sun and Joseph W. Bozzelli
pp 3947 - 3956;
Structure, Properties, Thermodynamics, and Isomerization Ability of 9-Acridinones
Anna Bouyk, Ludwika Jo'wiak, Agnieszka Wro'blewska, Janusz Rak, and Jerzy Baejowski
pp 3957 - 3963;
Comparison between Experimental and Theoretical Scales of Electrophilicity Based
on Reactivity Indexes
Patricia Pe'rez, Arie Aizman, and Renato Contreras
pp 3964 - 3966;
Rehybridized 1,3-Butadiene Radical Cations: How Far Will a Radical Cation Go To
Maintain Conjugation?
Jonas Oxgaard and Olaf Wiest
pp 3967 - 3974;
GENERAL PHYSICAL CHEMISTRY
Thermoanalytic Studies on Template Removal from MeAPO-31 Doped with Various
Metals
Jan Kornatowski, Gerd Finger, and Dietrich Schultze
pp 3975 - 3981;
Quenching by Oxygen of the Lowest Singlet and Triplet States of Pyrene and the
Efficiency of the Formation of Singlet Oxygen in Liquid Solution under High
Pressure
Masami Okamoto and Fujio Tanaka
pp 3982 - 3990;